4-amino-N-[1-(4-ethoxyphenyl)ethyl]butanamide hydrochloride

• ChemBase ID: 237239
• Molecular Formular: C14H23ClN2O2
• Molecular Mass: 286.79762
• Monoisotopic Mass: 286.14480567
• SMILES: N(C(=O)CCCN)C(c1ccc(cc1)OCC)C.Cl
• Canonical SMILES: NCCCC(=O)NC(c1ccc(cc1)OCC)C.Cl
• InChI: InChI=1S/C14H22N2O2.ClH/c1-3-18-13-8-6-12(7-9-13)11(2)16-14(17)5-4-10-15;/h6-9,11H,3-5,10,15H2,1-2H3,(H,16,17);1H
• InChIKey: IIETWORHLRIQJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-[1-(4-ethoxyphenyl)ethyl]butanamide hydrochloride
• IUPAC Traditional name: 4-amino-N-[1-(4-ethoxyphenyl)ethyl]butanamide hydrochloride
• Synonyms: 4-amino-N-[1-(4-ethoxyphenyl)ethyl]butanamide hydrochloride

Database IDs

• MDL Number: MFCD22369917
• PubChem SID: 164293149
• PubChem CID: 71755896

CALCULATED PROPERTIES

• Acid pKa: 15.641805
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8831398
• LogD (pH = 7.4): -1.3230294
• Log P: 1.1351167
• Molar Refractivity: 72.4199 cm^3
• Polarizability: 28.466696 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 1.636

Product Information

• Purity: 95%